51581686 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 4 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 14 15 15 16 16 17 19 19 20 20 21 21 22 18 5 6 7 23 12 15 38 17 18 39 10 24 25 11 26 27 8 9 13 28 14 29 30 31 32 33 34 35 13 14 36 37 16 18 17 19 20 21 40 22 41 22 42 43 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 6.2619 8.903 4.9889 4.6783 9.8815 8.6967 7.9244 7.2566 7.6138 10.5493 9.441 5.9674 6.2781 6.6353 4.6783 3.732 3.732 5.2619 2.866 2.866 2 2 9.0308 10.4078 9.6502 8.3691 8.1215 7.4492 8.0279 10.0878 10.9634 11.0108 9.8551 9.9025 9.027 5.864 6.4427 4.5749 4.8709 2.866 2.866 1.4631 1.4631 -1.4162 1.1639 0.339 -2.2209 1.3701 2.1424 0.9577 1.702 0.0072 0.6258 2.8103 0.5453 1.4958 -0.199 -0.6115 -0.9162 -1.9162 -1.4162 -0.4162 -2.4162 -0.9162 -1.9162 0.5572 1.6978 1.9454 2.6688 1.9112 2.2913 -0.4543 0.2118 0.1644 1.0399 2.3488 3.2243 3.2717 1.9572 -0.7884 0.8005 -2.8103 0.2038 -3.0362 -0.6062 -2.2262 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 9 12 12 16 16 17 19 20 21 8 9 13 14 13 14 17 19 20 21 22 22 2 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 559 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B2000000000000000000000000000000100000000304000000000000040010000001E00100000000C08C1900432C083C00000A80325725400820000210200088880B864D8086022C091B1942008609000C8C9071000000000008000000000000001000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethyl-[4-[(2-oxoindol-1-ium-3-yl)amino]phenyl]ammonium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethyl-[4-[(2-oxo-3-indol-1-iumyl)amino]phenyl]ammonium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethyl-[4-[(2-oxoindol-1-ium-3-yl)amino]phenyl]azanium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethyl-[4-[(2-oxoindol-1-ium-3-yl)amino]phenyl]azanium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethyl-[4-[(2-oxidanylideneindol-1-ium-3-yl)amino]phenyl]azanium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethyl-[4-[(2-ketoindol-1-ium-3-yl)amino]phenyl]ammonium InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H19N3O/c1-3-21(4-2)14-11-9-13(10-12-14)19-17-15-7-5-6-8-16(15)20-18(17)22/h5-12H,3-4H2,1-2H3,(H,19,20,22)/p+2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UCLYYKBUUUEVLT-UHFFFAOYSA-P Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.168462302 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H21N3O+2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[NH+](CC)C1=CC=C(C=C1)NC2=C3C=CC=CC3=[NH+]C2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[NH+](CC)C1=CC=C(C=C1)NC2=C3C=CC=CC3=[NH+]C2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 47.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.168462302 22 0 0 0 0 0 0 0 1 -1